4OKA

Structural-, Kinetic- and Docking Studies of Artificial Imine Reductases Based on the Biotin-Streptavidin Technology: An Induced Lock-and-Key Hypothesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-07-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.36246
Spacegroup name	I 41 2 2
Unit cell lengths	57.605, 57.605, 183.325
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.440 - 2.505
R-factor	0.1996
Rwork	0.198
R-free	0.24020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pk2
RMSD bond length	0.007
RMSD bond angle	1.398
Data reduction software	MOSFLM
Data scaling software	Aimless (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	24.440	24.440	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rpim		0.060	0.166
Total number of observations		1987	299
Number of reflections	4971
<I/σ(I)>	6.1	11.4	1.5
Completeness [%]	86.7	96.9	27.8
Redundancy	7.5	9.2	1.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	ammonium sulfate, sodium acetate, pH 8.0, vapor diffusion, hanging drop, temperature 293K